CID 5840733

(5z)-3-(1-phenylethyl)-5-{[1-phenyl-3-(4-propoxyphenyl)-1h-pyrazol-4-yl]methylene}-2-thioxo-1,3-thiazolidin-4-one

Structural Information

Molecular Formula
C30H27N3O2S2
SMILES
CCCOC1=CC=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)C(C)C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C30H27N3O2S2/c1-3-18-35-26-16-14-23(15-17-26)28-24(20-32(31-28)25-12-8-5-9-13-25)19-27-29(34)33(30(36)37-27)21(2)22-10-6-4-7-11-22/h4-17,19-21H,3,18H2,1-2H3/b27-19-
InChIKey
QBVDCEQGBWUZNQ-DIBXZPPDSA-N
Compound name
(5Z)-3-(1-phenylethyl)-5-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

525.1545 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.16178 227.7
[M+Na]+ 548.14372 236.1
[M-H]- 524.14722 240.0
[M+NH4]+ 543.18832 234.1
[M+K]+ 564.11766 226.6
[M+H-H2O]+ 508.15176 218.5
[M+HCOO]- 570.15270 236.3
[M+CH3COO]- 584.16835 234.7
[M+Na-2H]- 546.12917 218.3
[M]+ 525.15395 231.0
[M]- 525.15505 231.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.